REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3pae_1_A DATA FIRST_RESID 32 DATA SEQUENCE HISSQQHEKA IKSYFDEAQT QGVIIIKEGK NLSTYGNALA RANKEYVPAS DATA SEQUENCE TFDMLNALIG LENHKATTNE IFKWDGKKRT YPMWEKDMTL GEAMALSAVP DATA SEQUENCE VYQELARRTG LELMQKEVKR VNFGNTNIGT QVDNFWLVGP LKITPVQEVN DATA SEQUENCE FADDLAHNRL PFKLETQEEV KKMLLIKEVN GSKIYAKSGW GMGVTPQVGW DATA SEQUENCE LTGWVEQANG KKIPFSLNLE MKEGMSGSIR NEITYKSLEN LGII VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 32 H HA 0.000 nan 4.556 nan 0.000 0.296 32 H C 0.000 175.317 175.328 -0.018 0.000 0.993 32 H CA 0.000 56.053 56.048 0.009 0.000 1.023 32 H CB 0.000 29.774 29.762 0.020 0.000 1.292 33 I N 3.403 123.738 120.570 -0.392 0.000 2.471 33 I HA 0.199 4.369 4.170 -0.000 0.000 0.286 33 I C 0.528 176.454 176.117 -0.317 0.000 1.079 33 I CA 0.105 61.109 61.300 -0.493 0.000 1.398 33 I CB 1.040 38.649 38.000 -0.653 0.000 1.403 33 I HN 0.494 nan 8.210 nan 0.000 0.530 34 S N 3.562 119.108 115.700 -0.257 0.000 2.572 34 S HA 0.034 4.504 4.470 -0.000 0.000 0.279 34 S C 1.267 175.785 174.600 -0.138 0.000 1.341 34 S CA -0.222 57.898 58.200 -0.133 0.000 1.043 34 S CB 1.446 64.594 63.200 -0.086 0.000 0.887 34 S HN 0.784 nan 8.310 nan 0.000 0.516 35 S N 1.342 117.061 115.700 0.031 0.000 2.402 35 S HA -0.238 4.232 4.470 -0.000 0.000 0.229 35 S C 1.837 176.494 174.600 0.095 0.000 1.021 35 S CA 1.043 59.336 58.200 0.155 0.000 0.974 35 S CB -0.848 62.455 63.200 0.173 0.000 0.800 35 S HN 0.878 nan 8.310 nan 0.000 0.484 36 Q N 0.914 120.731 119.800 0.028 0.000 2.077 36 Q HA -0.311 4.029 4.340 -0.000 0.000 0.206 36 Q C 2.355 178.347 176.000 -0.014 0.000 0.989 36 Q CA 2.196 58.005 55.803 0.010 0.000 0.853 36 Q CB -0.361 28.371 28.738 -0.009 0.000 0.907 36 Q HN 0.702 nan 8.270 nan 0.000 0.418 37 Q N -0.331 119.422 119.800 -0.078 0.000 2.119 37 Q HA -0.165 4.175 4.340 -0.000 0.000 0.201 37 Q C 1.374 177.311 176.000 -0.106 0.000 0.972 37 Q CA 2.181 57.911 55.803 -0.122 0.000 0.847 37 Q CB -0.360 28.267 28.738 -0.184 0.000 0.903 37 Q HN 0.682 nan 8.270 nan 0.000 0.433 38 H N -0.023 119.032 119.070 -0.026 0.000 2.293 38 H HA -0.078 4.478 4.556 -0.000 0.000 0.300 38 H C 1.880 177.196 175.328 -0.020 0.000 1.082 38 H CA 1.599 57.623 56.048 -0.040 0.000 1.308 38 H CB 0.166 29.915 29.762 -0.022 0.000 1.375 38 H HN 0.443 nan 8.280 nan 0.000 0.495 39 E N 0.606 120.933 120.200 0.212 0.000 2.085 39 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 39 E C 2.136 178.771 176.600 0.058 0.000 0.994 39 E CA 1.078 57.598 56.400 0.201 0.000 0.801 39 E CB 0.032 29.828 29.700 0.161 0.000 0.743 39 E HN 0.361 nan 8.360 nan 0.000 0.453 40 K N 0.744 121.145 120.400 0.001 0.000 2.057 40 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 40 K C 2.198 178.716 176.600 -0.137 0.000 1.050 40 K CA 1.070 57.326 56.287 -0.052 0.000 0.935 40 K CB -0.104 32.367 32.500 -0.049 0.000 0.715 40 K HN 0.092 nan 8.250 nan 0.000 0.439 41 A N 1.532 124.245 122.820 -0.178 0.000 1.865 41 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 41 A C 2.117 179.204 177.584 -0.828 0.000 1.191 41 A CA 1.760 53.563 52.037 -0.389 0.000 0.623 41 A CB -0.646 18.228 19.000 -0.210 0.000 0.826 41 A HN 0.362 nan 8.150 nan 0.000 0.444 42 I N -0.617 119.675 120.570 -0.463 0.000 2.252 42 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 42 I C 2.480 178.575 176.117 -0.038 0.000 1.102 42 I CA 1.687 62.796 61.300 -0.318 0.000 1.385 42 I CB -0.255 37.759 38.000 0.022 0.000 1.064 42 I HN 0.398 nan 8.210 nan 0.000 0.414 43 K N 1.251 121.642 120.400 -0.016 0.000 2.059 43 K HA -0.274 4.046 4.320 -0.000 0.000 0.212 43 K C 2.281 178.910 176.600 0.047 0.000 1.050 43 K CA 2.257 58.566 56.287 0.037 0.000 0.927 43 K CB -0.178 32.312 32.500 -0.017 0.000 0.714 43 K HN 0.409 nan 8.250 nan 0.000 0.447 44 S N -0.507 115.122 115.700 -0.118 0.000 2.419 44 S HA -0.161 4.308 4.470 -0.000 0.000 0.233 44 S C 1.897 176.514 174.600 0.029 0.000 1.016 44 S CA 0.825 58.978 58.200 -0.077 0.000 0.974 44 S CB -0.724 62.397 63.200 -0.132 0.000 0.786 44 S HN 0.516 nan 8.310 nan 0.000 0.492 45 Y N 0.237 120.578 120.300 0.069 0.000 2.242 45 Y HA -0.013 4.537 4.550 -0.000 0.000 0.291 45 Y C 2.113 177.945 175.900 -0.112 0.000 1.137 45 Y CA 0.828 58.892 58.100 -0.061 0.000 1.181 45 Y CB -0.482 37.885 38.460 -0.156 0.000 0.989 45 Y HN 0.238 nan 8.280 nan 0.000 0.527 46 F N 0.442 120.442 119.950 0.084 0.000 2.128 46 F HA -0.179 4.348 4.527 0.000 0.000 0.295 46 F C 2.019 177.818 175.800 -0.000 0.000 1.100 46 F CA 1.147 59.159 58.000 0.019 0.000 1.260 46 F CB -0.597 38.402 39.000 -0.002 0.000 1.009 46 F HN 0.005 nan 8.300 nan 0.000 0.476 47 D N 0.389 120.904 120.400 0.192 0.000 2.116 47 D HA -0.189 4.451 4.640 -0.000 0.000 0.193 47 D C 1.998 178.334 176.300 0.060 0.000 0.998 47 D CA 1.520 55.576 54.000 0.092 0.000 0.836 47 D CB -0.464 40.370 40.800 0.057 0.000 0.951 47 D HN 0.375 nan 8.370 nan 0.000 0.449 48 E N 0.096 120.333 120.200 0.061 0.000 2.208 48 E HA 0.007 4.357 4.350 -0.000 0.000 0.193 48 E C 1.747 178.351 176.600 0.005 0.000 0.988 48 E CA 0.719 57.139 56.400 0.035 0.000 0.828 48 E CB 0.033 29.763 29.700 0.050 0.000 0.763 48 E HN 0.177 nan 8.360 nan 0.000 0.478 49 A N 0.441 123.254 122.820 -0.011 0.000 2.235 49 A HA -0.073 4.247 4.320 -0.000 0.000 0.208 49 A C 0.425 177.994 177.584 -0.026 0.000 1.172 49 A CA 0.107 52.114 52.037 -0.050 0.000 0.786 49 A CB -0.180 18.750 19.000 -0.117 0.000 0.804 49 A HN 0.204 nan 8.150 nan 0.000 0.479 50 Q N -0.441 119.362 119.800 0.005 0.000 2.451 50 Q HA -0.178 4.162 4.340 -0.000 0.000 0.305 50 Q C 0.170 176.175 176.000 0.009 0.000 1.345 50 Q CA 1.015 56.824 55.803 0.010 0.000 0.854 50 Q CB -1.943 26.795 28.738 0.001 0.000 1.162 50 Q HN 0.656 nan 8.270 nan 0.000 0.440 51 T N -1.317 113.256 114.554 0.032 0.000 2.742 51 T HA 0.575 4.925 4.350 -0.000 0.000 0.282 51 T C -1.385 173.357 174.700 0.071 0.000 1.025 51 T CA -0.617 61.503 62.100 0.032 0.000 1.020 51 T CB 1.677 70.547 68.868 0.002 0.000 1.317 51 T HN 0.170 nan 8.240 nan 0.000 0.538 52 Q N -0.168 119.659 119.800 0.044 0.000 2.337 52 Q HA 0.749 5.089 4.340 -0.000 0.000 0.266 52 Q C -0.154 175.847 176.000 0.002 0.000 1.023 52 Q CA -0.558 55.255 55.803 0.015 0.000 0.829 52 Q CB 2.100 30.825 28.738 -0.021 0.000 1.306 52 Q HN 1.025 nan 8.270 nan 0.000 0.449 53 G N -0.233 108.501 108.800 -0.111 0.000 2.495 53 G HA2 0.589 4.549 3.960 -0.000 0.000 0.294 53 G HA3 0.589 4.549 3.960 -0.000 0.000 0.294 53 G C -1.938 172.538 174.900 -0.708 0.000 1.397 53 G CA -0.493 44.481 45.100 -0.210 0.000 0.790 53 G HN 0.486 nan 8.290 nan 0.000 0.486 54 V N -0.027 119.617 119.914 -0.449 0.000 2.925 54 V HA 0.825 4.945 4.120 -0.000 0.000 0.311 54 V C -1.222 174.863 176.094 -0.016 0.000 1.104 54 V CA -0.955 61.120 62.300 -0.377 0.000 0.954 54 V CB 1.897 33.619 31.823 -0.168 0.000 1.022 54 V HN 0.907 nan 8.190 nan 0.000 0.427 55 I N 6.007 126.656 120.570 0.133 0.000 2.466 55 I HA 0.546 4.716 4.170 -0.000 0.000 0.289 55 I C -1.143 175.152 176.117 0.297 0.000 1.026 55 I CA -0.689 60.806 61.300 0.325 0.000 1.078 55 I CB 1.378 39.636 38.000 0.430 0.000 1.249 55 I HN 0.483 nan 8.210 nan 0.000 0.429 56 I N 8.203 128.946 120.570 0.288 0.000 2.336 56 I HA 0.411 4.581 4.170 -0.000 0.000 0.292 56 I C -0.185 176.123 176.117 0.319 0.000 0.991 56 I CA -0.558 60.895 61.300 0.254 0.000 1.227 56 I CB 1.170 39.291 38.000 0.202 0.000 1.366 56 I HN 0.368 nan 8.210 nan 0.000 0.466 57 I N 5.220 125.977 120.570 0.311 0.000 2.474 57 I HA 0.411 4.581 4.170 -0.000 0.000 0.294 57 I C -0.048 176.208 176.117 0.232 0.000 1.005 57 I CA -0.765 60.724 61.300 0.315 0.000 1.113 57 I CB 2.126 40.327 38.000 0.334 0.000 1.289 57 I HN 0.553 nan 8.210 nan 0.000 0.436 58 K N 5.118 125.648 120.400 0.217 0.000 2.323 58 K HA 0.443 4.763 4.320 -0.000 0.000 0.259 58 K C -0.800 175.890 176.600 0.150 0.000 0.947 58 K CA -0.412 55.970 56.287 0.157 0.000 0.819 58 K CB 1.464 34.045 32.500 0.135 0.000 1.109 58 K HN 0.573 nan 8.250 nan 0.000 0.429 59 E N 2.992 123.263 120.200 0.117 0.000 2.186 59 E HA 0.250 4.600 4.350 -0.000 0.000 0.255 59 E C 0.231 176.872 176.600 0.068 0.000 0.881 59 E CA -0.336 56.126 56.400 0.102 0.000 0.752 59 E CB 1.548 31.307 29.700 0.099 0.000 1.176 59 E HN 0.957 nan 8.360 nan 0.000 0.421 60 G N 4.027 112.862 108.800 0.057 0.000 2.602 60 G HA2 -0.408 3.551 3.960 -0.000 0.000 0.310 60 G HA3 -0.408 3.551 3.960 -0.000 0.000 0.310 60 G C 0.756 175.655 174.900 -0.001 0.000 1.183 60 G CA 0.475 45.582 45.100 0.012 0.000 0.979 60 G HN 0.537 nan 8.290 nan 0.000 0.545 61 K N 1.325 121.723 120.400 -0.003 0.000 2.367 61 K HA 0.103 4.423 4.320 -0.000 0.000 0.194 61 K C 0.869 177.479 176.600 0.016 0.000 1.027 61 K CA 0.061 56.345 56.287 -0.004 0.000 1.075 61 K CB 0.132 32.623 32.500 -0.015 0.000 0.845 61 K HN 0.424 nan 8.250 nan 0.000 0.529 62 N N 1.705 120.423 118.700 0.030 0.000 2.414 62 N HA 0.126 4.866 4.740 -0.000 0.000 0.256 62 N C -0.954 174.586 175.510 0.051 0.000 1.029 62 N CA -0.143 52.928 53.050 0.035 0.000 0.948 62 N CB 0.635 39.144 38.487 0.037 0.000 1.102 62 N HN -0.004 nan 8.380 nan 0.000 0.496 63 L N 2.671 123.918 121.223 0.040 0.000 2.276 63 L HA 0.252 4.592 4.340 -0.000 0.000 0.286 63 L C -0.094 176.788 176.870 0.020 0.000 1.061 63 L CA -0.228 54.642 54.840 0.050 0.000 0.807 63 L CB 1.404 43.488 42.059 0.042 0.000 1.177 63 L HN 0.504 nan 8.230 nan 0.000 0.429 64 S N 1.460 117.179 115.700 0.031 0.000 2.482 64 S HA 0.492 4.962 4.470 -0.000 0.000 0.303 64 S C -0.264 174.231 174.600 -0.174 0.000 1.091 64 S CA -0.536 57.599 58.200 -0.108 0.000 1.057 64 S CB 1.970 65.136 63.200 -0.056 0.000 1.031 64 S HN 0.502 nan 8.310 nan 0.000 0.485 65 T N 3.541 117.886 114.554 -0.348 0.000 2.770 65 T HA 0.577 4.927 4.350 -0.000 0.000 0.283 65 T C -1.176 173.251 174.700 -0.454 0.000 0.988 65 T CA -0.196 61.758 62.100 -0.243 0.000 0.957 65 T CB 0.200 68.985 68.868 -0.138 0.000 0.930 65 T HN 0.446 nan 8.240 nan 0.000 0.443 66 Y N 0.880 121.175 120.300 -0.008 0.000 2.633 66 Y HA 0.816 5.366 4.550 0.000 0.000 0.339 66 Y C 0.922 176.720 175.900 -0.170 0.000 1.045 66 Y CA -0.322 57.758 58.100 -0.034 0.000 1.098 66 Y CB 2.112 40.598 38.460 0.044 0.000 1.296 66 Y HN 1.008 nan 8.280 nan 0.000 0.494 67 G N 1.105 109.877 108.800 -0.047 0.000 2.318 67 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.367 67 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.367 67 G C -0.853 173.832 174.900 -0.359 0.000 1.260 67 G CA -0.301 44.465 45.100 -0.557 0.000 1.055 67 G HN 0.981 nan 8.290 nan 0.000 0.484 68 N N -0.215 118.202 118.700 -0.471 0.000 2.200 68 N HA 0.573 5.313 4.740 -0.000 0.000 0.224 68 N C 0.353 175.760 175.510 -0.172 0.000 1.179 68 N CA 1.036 53.969 53.050 -0.195 0.000 0.877 68 N CB 1.238 39.688 38.487 -0.061 0.000 1.072 68 N HN 1.803 nan 8.380 nan 0.000 0.519 69 A N 0.571 123.252 122.820 -0.230 0.000 3.422 69 A HA 0.359 4.679 4.320 -0.000 0.000 0.271 69 A C 0.735 178.239 177.584 -0.134 0.000 1.104 69 A CA -0.518 51.432 52.037 -0.144 0.000 0.899 69 A CB -0.530 18.398 19.000 -0.120 0.000 1.309 69 A HN 0.131 nan 8.150 nan 0.000 0.580 70 L N 0.099 121.251 121.223 -0.119 0.000 2.127 70 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 70 L C 2.793 179.628 176.870 -0.058 0.000 1.089 70 L CA 1.814 56.594 54.840 -0.100 0.000 0.757 70 L CB -0.450 41.555 42.059 -0.090 0.000 0.899 70 L HN 0.697 nan 8.230 nan 0.000 0.434 71 A N 0.026 122.822 122.820 -0.040 0.000 2.178 71 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 71 A C 2.235 179.828 177.584 0.015 0.000 1.157 71 A CA 0.877 52.905 52.037 -0.014 0.000 0.689 71 A CB -0.501 18.491 19.000 -0.013 0.000 0.787 71 A HN 0.363 nan 8.150 nan 0.000 0.465 72 R N -0.458 120.054 120.500 0.020 0.000 2.241 72 R HA -0.065 4.275 4.340 -0.000 0.000 0.224 72 R C 2.226 178.600 176.300 0.124 0.000 1.101 72 R CA 0.800 56.959 56.100 0.098 0.000 0.995 72 R CB -0.382 29.936 30.300 0.031 0.000 0.870 72 R HN 0.531 nan 8.270 nan 0.000 0.463 73 A N 1.491 124.347 122.820 0.060 0.000 1.933 73 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 73 A C 1.358 179.001 177.584 0.099 0.000 1.175 73 A CA 1.246 53.328 52.037 0.074 0.000 0.628 73 A CB -0.053 18.966 19.000 0.031 0.000 0.814 73 A HN 0.265 nan 8.150 nan 0.000 0.444 74 N N -0.250 118.492 118.700 0.070 0.000 2.275 74 N HA 0.121 4.860 4.740 -0.000 0.000 0.236 74 N C -0.718 174.809 175.510 0.029 0.000 1.154 74 N CA 0.033 53.115 53.050 0.054 0.000 0.866 74 N CB 0.661 39.164 38.487 0.026 0.000 1.093 74 N HN 0.447 nan 8.380 nan 0.000 0.515 75 K N 1.206 121.630 120.400 0.039 0.000 2.143 75 K HA 0.253 4.573 4.320 -0.000 0.000 0.272 75 K C 0.064 176.521 176.600 -0.238 0.000 1.001 75 K CA -0.276 55.942 56.287 -0.116 0.000 0.915 75 K CB 1.645 34.046 32.500 -0.165 0.000 1.047 75 K HN 0.058 nan 8.250 nan 0.000 0.458 76 E N 2.061 122.064 120.200 -0.327 0.000 2.259 76 E HA 0.180 4.530 4.350 -0.000 0.000 0.281 76 E C -1.073 175.222 176.600 -0.508 0.000 1.027 76 E CA -0.123 56.141 56.400 -0.227 0.000 0.838 76 E CB 0.697 30.337 29.700 -0.099 0.000 1.066 76 E HN 0.326 nan 8.360 nan 0.000 0.401 77 Y N -0.359 120.059 120.300 0.197 0.000 2.581 77 Y HA 0.239 4.788 4.550 -0.000 0.000 0.345 77 Y C 0.016 176.110 175.900 0.323 0.000 1.036 77 Y CA -1.407 56.827 58.100 0.225 0.000 1.042 77 Y CB 1.007 39.580 38.460 0.188 0.000 1.289 77 Y HN 0.293 nan 8.280 nan 0.000 0.471 78 V N 0.501 120.687 119.914 0.454 0.000 2.763 78 V HA 0.134 4.254 4.120 -0.000 0.000 0.306 78 V C -2.018 174.413 176.094 0.562 0.000 1.059 78 V CA -1.075 61.463 62.300 0.397 0.000 1.138 78 V CB 0.840 32.833 31.823 0.284 0.000 0.940 78 V HN 0.737 nan 8.190 nan 0.000 0.489 79 P HA 0.037 nan 4.420 nan 0.000 0.225 79 P C 1.034 178.476 177.300 0.236 0.000 1.156 79 P CA 1.767 64.983 63.100 0.193 0.000 0.787 79 P CB 0.020 31.889 31.700 0.282 0.000 0.802 80 A N 0.225 123.269 122.820 0.373 0.000 5.391 80 A HA -0.295 4.025 4.320 -0.000 0.000 0.315 80 A C 1.888 179.718 177.584 0.411 0.000 1.874 80 A CA 2.288 54.560 52.037 0.391 0.000 0.714 80 A CB -2.405 16.853 19.000 0.431 0.000 1.335 80 A HN 0.233 nan 8.150 nan 0.000 0.382 81 S N 0.378 116.260 115.700 0.303 0.000 2.561 81 S HA 0.070 4.540 4.470 -0.000 0.000 0.225 81 S C 1.814 176.407 174.600 -0.011 0.000 0.977 81 S CA 1.693 59.992 58.200 0.165 0.000 0.926 81 S CB -0.554 62.736 63.200 0.151 0.000 0.769 81 S HN 1.561 nan 8.310 nan 0.000 0.533 82 T N -0.400 114.142 114.554 -0.021 0.000 2.929 82 T HA -0.065 4.285 4.350 -0.000 0.000 0.271 82 T C 1.412 175.986 174.700 -0.212 0.000 1.085 82 T CA 0.609 62.618 62.100 -0.151 0.000 1.125 82 T CB -0.646 68.020 68.868 -0.336 0.000 0.874 82 T HN 0.331 nan 8.240 nan 0.000 0.494 83 F N 2.866 122.615 119.950 -0.334 0.000 2.333 83 F HA 0.001 4.527 4.527 -0.000 0.000 0.300 83 F C 1.473 176.852 175.800 -0.701 0.000 1.083 83 F CA 0.829 58.490 58.000 -0.564 0.000 1.395 83 F CB -0.490 38.176 39.000 -0.557 0.000 1.056 83 F HN 0.084 nan 8.300 nan 0.000 0.529 84 D N 0.248 120.230 120.400 -0.696 0.000 2.172 84 D HA -0.284 4.356 4.640 -0.000 0.000 0.196 84 D C 2.325 178.135 176.300 -0.816 0.000 0.999 84 D CA 1.784 55.175 54.000 -1.016 0.000 0.856 84 D CB -0.436 39.663 40.800 -1.169 0.000 0.934 84 D HN 0.353 nan 8.370 nan 0.000 0.453 85 M N -0.498 118.772 119.600 -0.549 0.000 2.080 85 M HA -0.163 4.317 4.480 -0.000 0.000 0.260 85 M C 2.117 178.194 176.300 -0.371 0.000 1.068 85 M CA 1.035 56.151 55.300 -0.306 0.000 1.109 85 M CB -0.172 32.423 32.600 -0.010 0.000 1.342 85 M HN 0.066 nan 8.290 nan 0.000 0.405 86 L N 0.355 121.180 121.223 -0.663 0.000 2.162 86 L HA -0.033 4.307 4.340 -0.000 0.000 0.205 86 L C 2.025 178.418 176.870 -0.796 0.000 1.086 86 L CA 1.525 55.946 54.840 -0.699 0.000 0.778 86 L CB -0.933 40.490 42.059 -1.060 0.000 0.928 86 L HN 0.230 nan 8.230 nan 0.000 0.446 87 N N 0.569 118.609 118.700 -1.101 0.000 2.037 87 N HA -0.237 4.503 4.740 -0.000 0.000 0.196 87 N C 1.810 177.127 175.510 -0.320 0.000 1.034 87 N CA 1.972 54.637 53.050 -0.641 0.000 0.861 87 N CB -0.234 37.886 38.487 -0.612 0.000 1.039 87 N HN 0.502 nan 8.380 nan 0.000 0.427 88 A N 0.995 123.651 122.820 -0.274 0.000 1.883 88 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 88 A C 2.612 180.043 177.584 -0.255 0.000 1.186 88 A CA 1.219 53.176 52.037 -0.134 0.000 0.624 88 A CB -0.862 18.097 19.000 -0.068 0.000 0.822 88 A HN 0.362 nan 8.150 nan 0.000 0.444 89 L N -0.592 120.385 121.223 -0.410 0.000 2.012 89 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 89 L C 2.535 178.995 176.870 -0.683 0.000 1.073 89 L CA 1.602 56.022 54.840 -0.700 0.000 0.748 89 L CB -0.559 40.819 42.059 -1.135 0.000 0.891 89 L HN 0.391 nan 8.230 nan 0.000 0.431 90 I N -0.423 119.879 120.570 -0.446 0.000 2.179 90 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 90 I C 2.649 178.709 176.117 -0.094 0.000 1.088 90 I CA 1.527 62.745 61.300 -0.138 0.000 1.357 90 I CB -0.934 37.050 38.000 -0.027 0.000 1.051 90 I HN 0.298 nan 8.210 nan 0.000 0.409 91 G N 0.967 109.705 108.800 -0.104 0.000 2.418 91 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 91 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 91 G C 1.716 176.576 174.900 -0.068 0.000 1.158 91 G CA 0.588 45.661 45.100 -0.045 0.000 0.771 91 G HN 0.249 nan 8.290 nan 0.000 0.545 92 L N -0.116 121.035 121.223 -0.120 0.000 2.027 92 L HA 0.012 4.352 4.340 -0.000 0.000 0.206 92 L C 2.755 179.492 176.870 -0.222 0.000 1.074 92 L CA 1.453 56.214 54.840 -0.131 0.000 0.745 92 L CB -0.379 41.603 42.059 -0.128 0.000 0.898 92 L HN 0.262 nan 8.230 nan 0.000 0.433 93 E N 0.676 120.755 120.200 -0.203 0.000 2.085 93 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 93 E C 1.430 177.861 176.600 -0.282 0.000 0.994 93 E CA 1.300 57.602 56.400 -0.164 0.000 0.801 93 E CB 0.036 29.787 29.700 0.085 0.000 0.743 93 E HN 0.367 nan 8.360 nan 0.000 0.453 94 N N 0.081 118.682 118.700 -0.166 0.000 2.313 94 N HA 0.004 4.744 4.740 -0.000 0.000 0.207 94 N C -0.765 174.728 175.510 -0.028 0.000 1.141 94 N CA 0.436 53.440 53.050 -0.077 0.000 0.830 94 N CB 0.054 38.559 38.487 0.030 0.000 1.008 94 N HN 0.298 nan 8.380 nan 0.000 0.481 95 H N -0.523 118.567 119.070 0.032 0.000 2.713 95 H HA -0.113 4.443 4.556 -0.000 0.000 0.311 95 H C 0.587 175.930 175.328 0.027 0.000 1.175 95 H CA 0.494 56.557 56.048 0.025 0.000 1.143 95 H CB -0.905 28.869 29.762 0.020 0.000 1.434 95 H HN 0.096 nan 8.280 nan 0.000 0.418 96 K N -0.742 119.708 120.400 0.083 0.000 2.393 96 K HA 0.603 4.923 4.320 -0.000 0.000 0.193 96 K C 0.875 177.530 176.600 0.091 0.000 1.026 96 K CA 0.875 57.212 56.287 0.083 0.000 1.064 96 K CB 1.011 33.557 32.500 0.078 0.000 0.833 96 K HN 0.460 nan 8.250 nan 0.000 0.521 97 A N 0.411 123.286 122.820 0.091 0.000 2.566 97 A HA 0.550 4.870 4.320 -0.000 0.000 0.290 97 A C -0.792 176.842 177.584 0.084 0.000 1.071 97 A CA -0.579 51.524 52.037 0.111 0.000 0.658 97 A CB 0.980 20.140 19.000 0.267 0.000 1.285 97 A HN 0.093 nan 8.150 nan 0.000 0.427 98 T N -2.695 111.908 114.554 0.081 0.000 2.907 98 T HA 0.587 4.937 4.350 -0.000 0.000 0.290 98 T C 0.933 175.680 174.700 0.077 0.000 1.066 98 T CA 0.301 62.440 62.100 0.065 0.000 1.012 98 T CB 1.114 70.010 68.868 0.047 0.000 1.184 98 T HN 1.592 nan 8.240 nan 0.000 0.522 99 T N -1.222 113.364 114.554 0.054 0.000 3.072 99 T HA -0.043 4.307 4.350 -0.000 0.000 0.266 99 T C 1.060 175.793 174.700 0.057 0.000 1.127 99 T CA 1.073 63.204 62.100 0.051 0.000 1.107 99 T CB -0.778 68.110 68.868 0.033 0.000 0.910 99 T HN 0.777 nan 8.240 nan 0.000 0.513 100 N N 0.161 118.892 118.700 0.051 0.000 2.220 100 N HA 0.124 4.864 4.740 -0.000 0.000 0.195 100 N C 0.258 175.795 175.510 0.046 0.000 1.123 100 N CA -0.424 52.653 53.050 0.044 0.000 0.874 100 N CB -0.042 38.462 38.487 0.029 0.000 0.995 100 N HN 0.573 nan 8.380 nan 0.000 0.498 101 E N 1.063 121.294 120.200 0.052 0.000 2.414 101 E HA 0.073 4.423 4.350 -0.000 0.000 0.263 101 E C -0.686 175.943 176.600 0.049 0.000 1.000 101 E CA -0.173 56.226 56.400 -0.003 0.000 0.914 101 E CB 0.522 30.174 29.700 -0.080 0.000 0.948 101 E HN 0.253 nan 8.360 nan 0.000 0.444 102 I N 5.195 125.754 120.570 -0.018 0.000 2.312 102 I HA 0.140 4.310 4.170 -0.000 0.000 0.290 102 I C -0.623 175.492 176.117 -0.003 0.000 1.008 102 I CA -0.619 60.716 61.300 0.058 0.000 1.226 102 I CB 0.538 38.563 38.000 0.041 0.000 1.371 102 I HN 0.451 nan 8.210 nan 0.000 0.468 103 F N 6.576 126.513 119.950 -0.020 0.000 2.438 103 F HA 0.241 4.768 4.527 -0.000 0.000 0.360 103 F C 0.793 176.610 175.800 0.029 0.000 1.118 103 F CA -0.542 57.447 58.000 -0.019 0.000 1.164 103 F CB 0.247 39.206 39.000 -0.067 0.000 1.131 103 F HN 0.258 nan 8.300 nan 0.000 0.527 104 K N 2.877 123.352 120.400 0.125 0.000 2.350 104 K HA -0.058 4.262 4.320 -0.000 0.000 0.279 104 K C -0.363 176.375 176.600 0.230 0.000 1.027 104 K CA -0.444 55.930 56.287 0.145 0.000 0.969 104 K CB 0.499 33.036 32.500 0.063 0.000 0.954 104 K HN 0.653 nan 8.250 nan 0.000 0.474 105 W N 5.167 126.505 121.300 0.063 0.000 2.251 105 W HA -0.034 4.626 4.660 -0.000 0.000 0.327 105 W C 0.719 177.269 176.519 0.051 0.000 1.361 105 W CA -0.404 56.980 57.345 0.065 0.000 1.234 105 W CB 0.289 29.792 29.460 0.072 0.000 1.212 105 W HN 0.712 nan 8.180 nan 0.000 0.557 106 D N 2.932 123.204 120.400 -0.212 0.000 2.371 106 D HA 0.014 4.654 4.640 -0.000 0.000 0.221 106 D C 1.688 177.557 176.300 -0.717 0.000 0.986 106 D CA 0.951 54.749 54.000 -0.337 0.000 0.899 106 D CB -0.427 40.293 40.800 -0.132 0.000 0.902 106 D HN 0.801 nan 8.370 nan 0.000 0.530 107 G N -0.201 107.557 108.800 -1.737 0.000 2.175 107 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.244 107 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.244 107 G C 0.107 174.544 174.900 -0.772 0.000 0.982 107 G CA 0.134 44.106 45.100 -1.880 0.000 0.641 107 G HN 0.489 nan 8.290 nan 0.000 0.527 108 K N 0.493 120.701 120.400 -0.320 0.000 2.144 108 K HA 0.480 4.800 4.320 -0.000 0.000 0.270 108 K C 0.635 177.466 176.600 0.385 0.000 1.005 108 K CA -0.600 55.728 56.287 0.068 0.000 0.932 108 K CB 1.068 33.601 32.500 0.056 0.000 1.021 108 K HN 0.185 nan 8.250 nan 0.000 0.462 109 K N 1.994 122.554 120.400 0.266 0.000 2.436 109 K HA 0.001 4.321 4.320 -0.000 0.000 0.275 109 K C -0.256 176.479 176.600 0.225 0.000 0.999 109 K CA 0.458 56.896 56.287 0.253 0.000 0.980 109 K CB 0.562 33.139 32.500 0.128 0.000 0.919 109 K HN 0.361 nan 8.250 nan 0.000 0.484 110 R N 0.964 121.574 120.500 0.183 0.000 2.873 110 R HA 0.230 4.570 4.340 -0.000 0.000 0.264 110 R C 0.841 177.133 176.300 -0.015 0.000 1.026 110 R CA -0.433 55.775 56.100 0.181 0.000 1.002 110 R CB 1.335 31.812 30.300 0.295 0.000 1.174 110 R HN 0.723 nan 8.270 nan 0.000 0.488 111 T N 0.443 114.943 114.554 -0.090 0.000 2.759 111 T HA -0.122 4.228 4.350 -0.000 0.000 0.269 111 T C -0.142 174.006 174.700 -0.919 0.000 1.042 111 T CA 1.571 63.351 62.100 -0.534 0.000 1.140 111 T CB -0.199 68.264 68.868 -0.676 0.000 0.864 111 T HN 0.354 nan 8.240 nan 0.000 0.455 112 Y N -0.185 119.804 120.300 -0.518 0.000 2.350 112 Y HA 0.373 4.923 4.550 -0.000 0.000 0.338 112 Y C -2.064 173.606 175.900 -0.383 0.000 0.961 112 Y CA -2.991 54.752 58.100 -0.595 0.000 1.100 112 Y CB 1.564 39.377 38.460 -1.077 0.000 1.179 112 Y HN -0.131 nan 8.280 nan 0.000 0.454 113 P HA -0.228 nan 4.420 nan 0.000 0.218 113 P C 1.577 178.802 177.300 -0.125 0.000 1.148 113 P CA 1.870 64.894 63.100 -0.128 0.000 0.822 113 P CB 0.029 31.670 31.700 -0.099 0.000 0.784 114 M N -4.308 115.232 119.600 -0.100 0.000 2.346 114 M HA -0.088 4.392 4.480 -0.000 0.000 0.263 114 M C 1.056 177.418 176.300 0.104 0.000 1.064 114 M CA 1.711 56.990 55.300 -0.035 0.000 1.083 114 M CB -0.948 31.630 32.600 -0.037 0.000 1.399 114 M HN -0.132 nan 8.290 nan 0.000 0.435 115 W N 2.142 123.398 121.300 -0.073 0.000 3.256 115 W HA 0.209 4.869 4.660 -0.000 0.000 0.269 115 W C 0.249 176.587 176.519 -0.302 0.000 1.310 115 W CA -0.082 57.207 57.345 -0.093 0.000 1.673 115 W CB -0.687 28.784 29.460 0.019 0.000 1.115 115 W HN 0.370 nan 8.180 nan 0.000 0.686 116 E N 1.656 121.648 120.200 -0.347 0.000 2.261 116 E HA 0.103 4.453 4.350 -0.000 0.000 0.308 116 E C 0.372 176.324 176.600 -1.081 0.000 1.400 116 E CA 0.135 55.779 56.400 -1.259 0.000 1.542 116 E CB -0.454 28.483 29.700 -1.272 0.000 1.369 116 E HN 0.162 nan 8.360 nan 0.000 0.493 117 K N -0.717 119.403 120.400 -0.466 0.000 2.615 117 K HA 0.316 4.636 4.320 -0.000 0.000 0.291 117 K C -1.552 175.120 176.600 0.121 0.000 1.017 117 K CA -1.040 55.202 56.287 -0.074 0.000 0.882 117 K CB 1.101 33.564 32.500 -0.061 0.000 1.522 117 K HN -0.223 nan 8.250 nan 0.000 0.412 118 D N 2.089 122.584 120.400 0.157 0.000 2.304 118 D HA 0.377 5.017 4.640 -0.000 0.000 0.250 118 D C 0.007 176.376 176.300 0.116 0.000 1.107 118 D CA 0.084 54.183 54.000 0.165 0.000 0.885 118 D CB 1.073 41.960 40.800 0.144 0.000 1.192 118 D HN 0.592 nan 8.370 nan 0.000 0.436 119 M N -1.257 118.422 119.600 0.131 0.000 2.603 119 M HA 0.405 4.885 4.480 -0.000 0.000 0.275 119 M C -0.694 175.687 176.300 0.135 0.000 1.226 119 M CA -0.899 54.457 55.300 0.093 0.000 0.870 119 M CB 2.069 34.692 32.600 0.039 0.000 1.716 119 M HN 0.216 nan 8.290 nan 0.000 0.482 120 T N -0.622 113.987 114.554 0.092 0.000 2.847 120 T HA 0.461 4.811 4.350 -0.000 0.000 0.279 120 T C 1.173 175.853 174.700 -0.033 0.000 0.984 120 T CA -0.900 61.267 62.100 0.111 0.000 0.988 120 T CB 0.969 69.882 68.868 0.075 0.000 1.040 120 T HN 0.754 nan 8.240 nan 0.000 0.528 121 L N 0.834 122.007 121.223 -0.083 0.000 2.043 121 L HA -0.017 4.323 4.340 -0.000 0.000 0.212 121 L C 3.054 179.904 176.870 -0.034 0.000 1.075 121 L CA 1.817 56.528 54.840 -0.216 0.000 0.752 121 L CB -1.285 40.692 42.059 -0.137 0.000 0.891 121 L HN 1.018 nan 8.230 nan 0.000 0.432 122 G N -0.364 108.441 108.800 0.008 0.000 2.446 122 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 122 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 122 G C 1.428 176.345 174.900 0.028 0.000 1.168 122 G CA 0.824 45.941 45.100 0.029 0.000 0.771 122 G HN 0.425 nan 8.290 nan 0.000 0.551 123 E N 0.414 120.624 120.200 0.017 0.000 2.072 123 E HA 0.055 4.405 4.350 -0.000 0.000 0.191 123 E C 2.900 179.513 176.600 0.021 0.000 0.985 123 E CA 0.717 57.130 56.400 0.022 0.000 0.801 123 E CB -0.179 29.535 29.700 0.024 0.000 0.750 123 E HN 0.402 nan 8.360 nan 0.000 0.452 124 A N 0.816 123.626 122.820 -0.018 0.000 1.972 124 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 124 A C 2.103 179.768 177.584 0.135 0.000 1.169 124 A CA 1.405 53.425 52.037 -0.028 0.000 0.635 124 A CB -0.390 18.458 19.000 -0.254 0.000 0.810 124 A HN 0.204 nan 8.150 nan 0.000 0.446 125 M N 0.102 119.799 119.600 0.162 0.000 2.086 125 M HA -0.030 4.450 4.480 -0.000 0.000 0.261 125 M C 2.190 178.512 176.300 0.037 0.000 1.067 125 M CA 1.888 57.237 55.300 0.083 0.000 1.116 125 M CB -0.469 32.157 32.600 0.042 0.000 1.348 125 M HN 0.358 nan 8.290 nan 0.000 0.407 126 A N -0.261 122.584 122.820 0.042 0.000 1.933 126 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 126 A C 2.023 179.649 177.584 0.071 0.000 1.175 126 A CA 1.573 53.633 52.037 0.039 0.000 0.628 126 A CB -1.054 17.963 19.000 0.028 0.000 0.814 126 A HN 0.577 nan 8.150 nan 0.000 0.444 127 L N -0.791 120.491 121.223 0.099 0.000 2.591 127 L HA 0.076 4.416 4.340 -0.000 0.000 0.228 127 L C 0.783 177.812 176.870 0.264 0.000 1.133 127 L CA 0.292 55.243 54.840 0.186 0.000 0.880 127 L CB -0.202 42.001 42.059 0.239 0.000 1.033 127 L HN 0.296 nan 8.230 nan 0.000 0.450 128 S N 0.868 116.650 115.700 0.137 0.000 3.549 128 S HA -0.211 4.259 4.470 -0.000 0.000 0.366 128 S C 0.782 175.336 174.600 -0.076 0.000 1.012 128 S CA 0.414 58.675 58.200 0.103 0.000 1.141 128 S CB -0.853 62.464 63.200 0.196 0.000 0.910 128 S HN 0.525 nan 8.310 nan 0.000 0.471 129 A N 0.703 123.315 122.820 -0.347 0.000 2.655 129 A HA 0.444 4.764 4.320 -0.000 0.000 0.297 129 A C 1.267 178.421 177.584 -0.717 0.000 1.461 129 A CA 0.394 51.740 52.037 -1.151 0.000 1.146 129 A CB 0.177 18.719 19.000 -0.763 0.000 1.108 129 A HN 0.806 nan 8.150 nan 0.000 0.550 130 V N 4.308 123.746 119.914 -0.792 0.000 2.469 130 V HA -0.125 3.995 4.120 -0.000 0.000 0.251 130 V C -0.475 175.543 176.094 -0.127 0.000 1.064 130 V CA 2.576 64.753 62.300 -0.206 0.000 1.066 130 V CB -0.672 31.142 31.823 -0.014 0.000 0.667 130 V HN 0.706 nan 8.190 nan 0.000 0.461 131 P HA -0.105 nan 4.420 nan 0.000 0.218 131 P C 1.866 179.117 177.300 -0.082 0.000 1.148 131 P CA 1.404 64.465 63.100 -0.066 0.000 0.822 131 P CB -0.077 31.623 31.700 0.000 0.000 0.784 132 V N -1.792 117.982 119.914 -0.233 0.000 2.323 132 V HA -0.231 3.889 4.120 -0.000 0.000 0.244 132 V C 2.087 177.836 176.094 -0.575 0.000 1.041 132 V CA 1.715 63.745 62.300 -0.449 0.000 1.025 132 V CB -1.432 29.970 31.823 -0.702 0.000 0.656 132 V HN 0.058 nan 8.190 nan 0.000 0.451 133 Y N 0.256 120.412 120.300 -0.240 0.000 2.421 133 Y HA -0.171 4.379 4.550 0.000 0.000 0.292 133 Y C 2.665 178.553 175.900 -0.020 0.000 1.136 133 Y CA 1.273 59.249 58.100 -0.207 0.000 1.255 133 Y CB -0.185 38.119 38.460 -0.260 0.000 0.991 133 Y HN 0.302 nan 8.280 nan 0.000 0.552 134 Q N -0.303 119.620 119.800 0.205 0.000 2.083 134 Q HA -0.209 4.131 4.340 -0.000 0.000 0.198 134 Q C 2.085 178.192 176.000 0.178 0.000 0.969 134 Q CA 1.481 57.461 55.803 0.295 0.000 0.838 134 Q CB -0.029 28.839 28.738 0.215 0.000 0.900 134 Q HN 0.379 nan 8.270 nan 0.000 0.436 135 E N 1.059 121.317 120.200 0.096 0.000 2.051 135 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 135 E C 1.752 178.438 176.600 0.144 0.000 0.991 135 E CA 0.840 57.320 56.400 0.133 0.000 0.799 135 E CB -0.317 29.501 29.700 0.197 0.000 0.748 135 E HN 0.222 nan 8.360 nan 0.000 0.449 136 L N 0.435 121.692 121.223 0.056 0.000 2.042 136 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 136 L C 2.297 179.226 176.870 0.098 0.000 1.076 136 L CA 2.318 57.192 54.840 0.058 0.000 0.749 136 L CB -1.087 40.895 42.059 -0.129 0.000 0.893 136 L HN 0.254 nan 8.230 nan 0.000 0.432 137 A N -0.537 122.359 122.820 0.127 0.000 1.902 137 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 137 A C 2.395 180.110 177.584 0.219 0.000 1.181 137 A CA 1.842 54.007 52.037 0.213 0.000 0.623 137 A CB -0.560 18.654 19.000 0.356 0.000 0.818 137 A HN 0.502 nan 8.150 nan 0.000 0.443 138 R N -0.687 119.931 120.500 0.196 0.000 2.105 138 R HA -0.123 4.217 4.340 -0.000 0.000 0.239 138 R C 2.476 178.851 176.300 0.125 0.000 1.135 138 R CA 1.589 57.783 56.100 0.156 0.000 0.967 138 R CB -0.302 30.078 30.300 0.133 0.000 0.861 138 R HN 0.525 nan 8.270 nan 0.000 0.442 139 R N -0.298 120.275 120.500 0.121 0.000 2.062 139 R HA -0.066 4.274 4.340 -0.000 0.000 0.231 139 R C 2.372 178.729 176.300 0.095 0.000 1.136 139 R CA 1.865 58.025 56.100 0.100 0.000 0.948 139 R CB -0.627 29.736 30.300 0.105 0.000 0.845 139 R HN 0.173 nan 8.270 nan 0.000 0.430 140 T N -0.106 114.511 114.554 0.105 0.000 2.624 140 T HA -0.085 4.265 4.350 -0.000 0.000 0.268 140 T C 1.016 175.777 174.700 0.103 0.000 1.041 140 T CA 1.474 63.634 62.100 0.101 0.000 1.159 140 T CB -0.601 68.334 68.868 0.111 0.000 0.863 140 T HN 0.682 nan 8.240 nan 0.000 0.434 141 G N -0.130 108.745 108.800 0.124 0.000 2.705 141 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.686 141 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.686 141 G C 0.209 175.172 174.900 0.105 0.000 1.285 141 G CA -0.242 44.925 45.100 0.111 0.000 0.800 141 G HN 0.358 nan 8.290 nan 0.000 0.611 142 L N 0.692 121.969 121.223 0.090 0.000 1.989 142 L HA 0.031 4.371 4.340 -0.000 0.000 0.211 142 L C 2.682 179.565 176.870 0.022 0.000 1.071 142 L CA 3.166 58.041 54.840 0.058 0.000 0.749 142 L CB -0.466 41.622 42.059 0.048 0.000 0.890 142 L HN 0.963 nan 8.230 nan 0.000 0.431 143 E N -0.773 119.444 120.200 0.028 0.000 2.038 143 E HA -0.296 4.054 4.350 -0.000 0.000 0.195 143 E C 2.174 178.787 176.600 0.023 0.000 1.000 143 E CA 1.855 58.266 56.400 0.018 0.000 0.803 143 E CB -0.360 29.353 29.700 0.023 0.000 0.750 143 E HN 0.414 nan 8.360 nan 0.000 0.448 144 L N 0.281 121.528 121.223 0.040 0.000 2.093 144 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 144 L C 2.371 179.273 176.870 0.054 0.000 1.085 144 L CA 1.735 56.604 54.840 0.048 0.000 0.755 144 L CB -0.503 41.592 42.059 0.061 0.000 0.904 144 L HN 0.328 nan 8.230 nan 0.000 0.435 145 M N -0.759 118.875 119.600 0.058 0.000 2.086 145 M HA -0.223 4.257 4.480 -0.000 0.000 0.261 145 M C 2.259 178.557 176.300 -0.003 0.000 1.067 145 M CA 1.938 57.277 55.300 0.065 0.000 1.116 145 M CB -0.511 32.143 32.600 0.090 0.000 1.348 145 M HN 0.389 nan 8.290 nan 0.000 0.407 146 Q N 0.365 120.133 119.800 -0.054 0.000 2.084 146 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 146 Q C 1.946 177.937 176.000 -0.015 0.000 0.978 146 Q CA 2.500 58.259 55.803 -0.074 0.000 0.844 146 Q CB -0.405 28.288 28.738 -0.076 0.000 0.898 146 Q HN 0.606 nan 8.270 nan 0.000 0.426 147 K N -0.038 120.364 120.400 0.004 0.000 2.097 147 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 147 K C 1.678 178.295 176.600 0.028 0.000 1.050 147 K CA 1.641 57.937 56.287 0.014 0.000 0.938 147 K CB -0.137 32.372 32.500 0.015 0.000 0.718 147 K HN 0.127 nan 8.250 nan 0.000 0.442 148 E N 0.437 120.668 120.200 0.050 0.000 2.107 148 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 148 E C 2.151 178.813 176.600 0.103 0.000 0.982 148 E CA 1.151 57.598 56.400 0.079 0.000 0.809 148 E CB -0.205 29.575 29.700 0.133 0.000 0.756 148 E HN 0.207 nan 8.360 nan 0.000 0.459 149 V N 1.425 121.404 119.914 0.108 0.000 2.358 149 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 149 V C 2.336 178.512 176.094 0.136 0.000 1.047 149 V CA 1.601 63.993 62.300 0.154 0.000 1.035 149 V CB -0.366 31.539 31.823 0.138 0.000 0.658 149 V HN 0.108 nan 8.190 nan 0.000 0.452 150 K N 0.263 120.708 120.400 0.075 0.000 2.009 150 K HA -0.197 4.123 4.320 -0.000 0.000 0.210 150 K C 2.353 178.981 176.600 0.047 0.000 1.049 150 K CA 1.746 58.066 56.287 0.055 0.000 0.929 150 K CB -0.410 32.106 32.500 0.026 0.000 0.714 150 K HN 0.273 nan 8.250 nan 0.000 0.440 151 R N 0.062 120.576 120.500 0.024 0.000 2.105 151 R HA -0.117 4.223 4.340 -0.000 0.000 0.239 151 R C 1.946 178.236 176.300 -0.017 0.000 1.135 151 R CA 1.719 57.809 56.100 -0.016 0.000 0.967 151 R CB -0.198 30.067 30.300 -0.058 0.000 0.861 151 R HN 0.262 nan 8.270 nan 0.000 0.442 152 V N -0.833 119.102 119.914 0.034 0.000 3.541 152 V HA 0.101 4.221 4.120 -0.000 0.000 0.267 152 V C -0.278 175.915 176.094 0.166 0.000 1.213 152 V CA 0.911 63.262 62.300 0.086 0.000 1.149 152 V CB -0.901 31.030 31.823 0.180 0.000 0.822 152 V HN 0.523 nan 8.190 nan 0.000 0.462 153 N N 0.441 119.231 118.700 0.149 0.000 2.671 153 N HA -0.248 4.492 4.740 -0.000 0.000 0.261 153 N C -0.729 174.906 175.510 0.207 0.000 1.053 153 N CA 0.690 53.826 53.050 0.143 0.000 0.732 153 N CB -1.366 37.168 38.487 0.079 0.000 0.887 153 N HN 0.738 nan 8.380 nan 0.000 0.546 154 F N 1.384 121.396 119.950 0.104 0.000 2.404 154 F HA 0.512 5.039 4.527 0.000 0.000 0.358 154 F C 1.536 177.381 175.800 0.074 0.000 1.120 154 F CA 0.996 59.055 58.000 0.098 0.000 1.144 154 F CB 0.244 39.311 39.000 0.112 0.000 1.133 154 F HN 0.368 nan 8.300 nan 0.000 0.495 155 G N 5.489 114.075 108.800 -0.357 0.000 2.614 155 G HA2 -0.470 3.490 3.960 -0.000 0.000 0.303 155 G HA3 -0.470 3.490 3.960 -0.000 0.000 0.303 155 G C 0.672 175.554 174.900 -0.030 0.000 1.270 155 G CA 0.622 45.589 45.100 -0.222 0.000 0.988 155 G HN 1.111 nan 8.290 nan 0.000 0.551 156 N N 1.388 120.099 118.700 0.019 0.000 2.521 156 N HA 0.065 4.805 4.740 -0.000 0.000 0.188 156 N C 1.567 177.112 175.510 0.060 0.000 1.146 156 N CA 2.134 55.206 53.050 0.036 0.000 0.893 156 N CB -0.681 37.827 38.487 0.034 0.000 0.975 156 N HN 2.229 nan 8.380 nan 0.000 0.451 157 T N -4.270 110.346 114.554 0.104 0.000 6.478 157 T HA -0.361 3.989 4.350 -0.000 0.000 0.314 157 T C -0.142 174.594 174.700 0.060 0.000 1.477 157 T CA 1.255 63.425 62.100 0.117 0.000 2.503 157 T CB -2.732 66.190 68.868 0.089 0.000 2.322 157 T HN 0.591 nan 8.240 nan 0.000 1.095 158 N N 1.042 119.771 118.700 0.048 0.000 2.425 158 N HA 0.602 5.342 4.740 -0.000 0.000 0.268 158 N C 1.004 176.493 175.510 -0.034 0.000 0.991 158 N CA -0.684 52.367 53.050 0.001 0.000 0.931 158 N CB 1.079 39.574 38.487 0.014 0.000 1.130 158 N HN 0.645 nan 8.380 nan 0.000 0.493 159 I N 0.673 121.149 120.570 -0.156 0.000 4.057 159 I HA 0.494 4.664 4.170 -0.000 0.000 0.334 159 I C 0.992 177.013 176.117 -0.160 0.000 1.308 159 I CA -0.078 61.014 61.300 -0.346 0.000 1.125 159 I CB -0.276 37.080 38.000 -1.072 0.000 1.034 159 I HN 0.562 nan 8.210 nan 0.000 0.401 160 G N 2.594 111.347 108.800 -0.079 0.000 2.552 160 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.265 160 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.265 160 G C 0.589 175.478 174.900 -0.020 0.000 1.234 160 G CA 0.775 45.862 45.100 -0.021 0.000 0.944 160 G HN 0.624 nan 8.290 nan 0.000 0.568 161 T N -2.541 112.022 114.554 0.015 0.000 3.023 161 T HA 0.393 4.743 4.350 -0.000 0.000 0.253 161 T C 0.788 175.519 174.700 0.053 0.000 1.038 161 T CA 1.161 63.275 62.100 0.023 0.000 0.962 161 T CB 0.420 69.301 68.868 0.022 0.000 1.018 161 T HN 0.562 nan 8.240 nan 0.000 0.521 162 Q N 1.395 121.246 119.800 0.086 0.000 2.431 162 Q HA 0.343 4.683 4.340 -0.000 0.000 0.249 162 Q C 0.703 176.853 176.000 0.251 0.000 1.025 162 Q CA -0.182 55.693 55.803 0.118 0.000 0.835 162 Q CB 2.047 30.830 28.738 0.075 0.000 1.207 162 Q HN 0.140 nan 8.270 nan 0.000 0.490 163 V N 2.869 122.936 119.914 0.254 0.000 2.720 163 V HA -0.192 3.928 4.120 -0.000 0.000 0.256 163 V C 1.136 177.549 176.094 0.533 0.000 1.082 163 V CA 2.484 65.042 62.300 0.430 0.000 1.101 163 V CB 0.074 32.068 31.823 0.286 0.000 0.693 163 V HN 0.711 nan 8.190 nan 0.000 0.479 164 D N -0.957 119.582 120.400 0.231 0.000 2.395 164 D HA 0.021 4.661 4.640 -0.000 0.000 0.213 164 D C 0.885 176.887 176.300 -0.497 0.000 1.110 164 D CA 0.594 54.635 54.000 0.069 0.000 0.835 164 D CB -0.649 40.201 40.800 0.082 0.000 0.965 164 D HN 0.791 nan 8.370 nan 0.000 0.505 165 N N -0.368 117.976 118.700 -0.593 0.000 2.073 165 N HA 0.003 4.742 4.740 -0.000 0.000 0.227 165 N C 0.816 175.908 175.510 -0.696 0.000 1.367 165 N CA -0.544 51.974 53.050 -0.887 0.000 0.775 165 N CB -0.698 37.519 38.487 -0.450 0.000 1.234 165 N HN 0.048 nan 8.380 nan 0.000 0.512 166 F N 0.637 120.379 119.950 -0.346 0.000 2.333 166 F HA 0.129 4.656 4.527 -0.000 0.000 0.300 166 F C 1.431 177.176 175.800 -0.092 0.000 1.083 166 F CA 0.169 58.092 58.000 -0.128 0.000 1.395 166 F CB -0.504 38.493 39.000 -0.004 0.000 1.056 166 F HN 0.252 nan 8.300 nan 0.000 0.529 167 W N 0.122 121.028 121.300 -0.656 0.000 3.278 167 W HA 0.426 5.085 4.660 -0.000 0.000 0.308 167 W C 0.722 177.151 176.519 -0.150 0.000 1.253 167 W CA -0.193 56.886 57.345 -0.443 0.000 1.759 167 W CB -0.639 28.361 29.460 -0.766 0.000 1.093 167 W HN 0.019 nan 8.180 nan 0.000 0.648 168 L N 0.941 121.872 121.223 -0.486 0.000 2.445 168 L HA 0.138 4.478 4.340 -0.000 0.000 0.207 168 L C 1.679 178.487 176.870 -0.102 0.000 1.053 168 L CA 0.601 55.259 54.840 -0.304 0.000 0.841 168 L CB -0.056 41.709 42.059 -0.490 0.000 1.074 168 L HN 0.001 nan 8.230 nan 0.000 0.479 169 V N -3.379 116.468 119.914 -0.112 0.000 3.166 169 V HA 0.705 4.825 4.120 -0.000 0.000 0.332 169 V C 0.418 176.519 176.094 0.011 0.000 1.434 169 V CA -0.100 62.180 62.300 -0.032 0.000 1.121 169 V CB -0.311 31.480 31.823 -0.054 0.000 1.062 169 V HN 0.370 nan 8.190 nan 0.000 0.489 170 G N 1.890 110.714 108.800 0.039 0.000 2.699 170 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.686 170 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.686 170 G C -1.721 173.227 174.900 0.080 0.000 1.301 170 G CA -0.104 45.038 45.100 0.070 0.000 0.816 170 G HN 0.309 nan 8.290 nan 0.000 0.595 171 P HA 0.194 nan 4.420 nan 0.000 0.249 171 P C 0.827 178.188 177.300 0.102 0.000 1.229 171 P CA 0.122 63.269 63.100 0.078 0.000 0.788 171 P CB 0.274 32.007 31.700 0.054 0.000 1.072 172 L N 1.195 122.513 121.223 0.157 0.000 2.360 172 L HA 0.252 4.592 4.340 -0.000 0.000 0.276 172 L C 0.058 177.037 176.870 0.181 0.000 1.121 172 L CA 0.690 55.642 54.840 0.187 0.000 0.845 172 L CB -0.064 42.171 42.059 0.293 0.000 1.143 172 L HN -0.188 nan 8.230 nan 0.000 0.452 173 K N 6.169 126.658 120.400 0.148 0.000 2.480 173 K HA 0.645 4.965 4.320 -0.000 0.000 0.258 173 K C -1.429 175.224 176.600 0.088 0.000 0.990 173 K CA -0.781 55.591 56.287 0.141 0.000 0.857 173 K CB 2.737 35.291 32.500 0.089 0.000 1.384 173 K HN 0.670 nan 8.250 nan 0.000 0.446 174 I N 0.108 120.748 120.570 0.116 0.000 2.828 174 I HA 0.179 4.349 4.170 -0.000 0.000 0.295 174 I C -0.936 175.314 176.117 0.223 0.000 1.459 174 I CA -0.314 60.998 61.300 0.020 0.000 1.015 174 I CB 2.414 40.260 38.000 -0.256 0.000 1.345 174 I HN 0.799 nan 8.210 nan 0.000 0.449 175 T N 2.574 117.227 114.554 0.164 0.000 2.934 175 T HA 0.526 4.876 4.350 -0.000 0.000 0.283 175 T C -2.284 172.651 174.700 0.390 0.000 1.005 175 T CA -1.746 60.524 62.100 0.284 0.000 1.041 175 T CB 1.606 70.560 68.868 0.143 0.000 1.042 175 T HN 0.357 nan 8.240 nan 0.000 0.505 176 P HA -0.066 nan 4.420 nan 0.000 0.218 176 P C 1.700 179.166 177.300 0.277 0.000 1.148 176 P CA 0.429 63.814 63.100 0.476 0.000 0.822 176 P CB -0.115 31.768 31.700 0.306 0.000 0.784 177 V N -0.312 119.714 119.914 0.187 0.000 2.295 177 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 177 V C 2.490 178.644 176.094 0.100 0.000 1.049 177 V CA 1.871 64.246 62.300 0.126 0.000 1.024 177 V CB -1.259 30.614 31.823 0.084 0.000 0.648 177 V HN 0.165 nan 8.190 nan 0.000 0.447 178 Q N -0.632 119.210 119.800 0.070 0.000 2.124 178 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 178 Q C 2.340 178.338 176.000 -0.004 0.000 0.977 178 Q CA 1.588 57.394 55.803 0.004 0.000 0.850 178 Q CB -0.142 28.551 28.738 -0.075 0.000 0.901 178 Q HN 0.665 nan 8.270 nan 0.000 0.429 179 E N -0.059 120.142 120.200 0.002 0.000 2.072 179 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 179 E C 2.117 178.798 176.600 0.134 0.000 0.985 179 E CA 0.941 57.334 56.400 -0.012 0.000 0.801 179 E CB -0.087 29.517 29.700 -0.160 0.000 0.750 179 E HN 0.165 nan 8.360 nan 0.000 0.452 180 V N 2.256 122.261 119.914 0.152 0.000 2.515 180 V HA -0.205 3.915 4.120 -0.000 0.000 0.250 180 V C 1.676 177.848 176.094 0.129 0.000 1.058 180 V CA 1.562 63.954 62.300 0.153 0.000 1.064 180 V CB -0.328 31.599 31.823 0.174 0.000 0.675 180 V HN 0.204 nan 8.190 nan 0.000 0.461 181 N N -0.326 118.445 118.700 0.118 0.000 2.188 181 N HA -0.145 4.595 4.740 -0.000 0.000 0.184 181 N C 1.658 177.232 175.510 0.107 0.000 1.018 181 N CA 1.769 54.873 53.050 0.091 0.000 0.858 181 N CB -0.483 38.047 38.487 0.071 0.000 0.989 181 N HN 0.632 nan 8.380 nan 0.000 0.426 182 F N 1.826 121.785 119.950 0.014 0.000 2.102 182 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 182 F C 2.211 178.029 175.800 0.030 0.000 1.105 182 F CA 1.433 59.462 58.000 0.049 0.000 1.239 182 F CB -0.250 38.813 39.000 0.104 0.000 0.991 182 F HN 0.022 nan 8.300 nan 0.000 0.474 183 A N -0.351 122.563 122.820 0.158 0.000 1.933 183 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 183 A C 1.909 179.392 177.584 -0.168 0.000 1.175 183 A CA 2.015 54.084 52.037 0.054 0.000 0.628 183 A CB -1.164 17.942 19.000 0.176 0.000 0.814 183 A HN 0.510 nan 8.150 nan 0.000 0.444 184 D N -0.151 120.205 120.400 -0.072 0.000 2.117 184 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 184 D C 1.343 177.585 176.300 -0.096 0.000 0.987 184 D CA 1.467 55.440 54.000 -0.046 0.000 0.829 184 D CB -0.202 40.619 40.800 0.035 0.000 0.961 184 D HN 0.337 nan 8.370 nan 0.000 0.460 185 D N -0.381 119.919 120.400 -0.167 0.000 2.092 185 D HA -0.147 4.493 4.640 -0.000 0.000 0.193 185 D C 2.051 178.151 176.300 -0.334 0.000 0.994 185 D CA 0.611 54.487 54.000 -0.206 0.000 0.828 185 D CB -0.432 40.242 40.800 -0.211 0.000 0.963 185 D HN 0.226 nan 8.370 nan 0.000 0.450 186 L N 0.816 121.719 121.223 -0.533 0.000 2.056 186 L HA 0.007 4.347 4.340 -0.000 0.000 0.207 186 L C 2.078 178.485 176.870 -0.772 0.000 1.078 186 L CA 1.743 56.232 54.840 -0.585 0.000 0.749 186 L CB -0.879 40.814 42.059 -0.610 0.000 0.901 186 L HN -0.025 nan 8.230 nan 0.000 0.433 187 A N -1.268 120.841 122.820 -1.185 0.000 1.978 187 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 187 A C 1.689 178.624 177.584 -1.082 0.000 1.170 187 A CA 1.992 52.983 52.037 -1.743 0.000 0.636 187 A CB -1.011 16.755 19.000 -2.056 0.000 0.810 187 A HN 0.735 nan 8.150 nan 0.000 0.448 188 H N -0.814 117.947 119.070 -0.515 0.000 2.520 188 H HA 0.178 4.734 4.556 0.001 0.000 0.284 188 H C 0.028 175.212 175.328 -0.241 0.000 1.037 188 H CA 0.061 55.921 56.048 -0.314 0.000 1.168 188 H CB 0.200 29.820 29.762 -0.235 0.000 1.497 188 H HN 0.448 nan 8.280 nan 0.000 0.547 189 N N 0.714 119.289 118.700 -0.207 0.000 2.725 189 N HA -0.228 4.512 4.740 -0.000 0.000 0.249 189 N C 0.472 175.930 175.510 -0.086 0.000 1.103 189 N CA 0.612 53.581 53.050 -0.136 0.000 0.707 189 N CB -0.884 37.543 38.487 -0.101 0.000 1.043 189 N HN 0.578 nan 8.380 nan 0.000 0.553 190 R N -0.319 120.123 120.500 -0.098 0.000 2.334 190 R HA 0.246 4.586 4.340 -0.000 0.000 0.216 190 R C 0.799 177.053 176.300 -0.076 0.000 0.905 190 R CA -0.043 56.011 56.100 -0.077 0.000 1.064 190 R CB 0.435 30.690 30.300 -0.076 0.000 1.046 190 R HN 0.198 nan 8.270 nan 0.000 0.508 191 L N 2.674 123.853 121.223 -0.073 0.000 2.464 191 L HA 0.144 4.484 4.340 -0.000 0.000 0.264 191 L C -1.699 175.127 176.870 -0.073 0.000 1.199 191 L CA -1.695 53.125 54.840 -0.034 0.000 0.818 191 L CB 0.237 42.351 42.059 0.091 0.000 1.102 191 L HN -0.168 nan 8.230 nan 0.000 0.473 192 P HA 0.225 nan 4.420 nan 0.000 0.225 192 P C -1.130 175.806 177.300 -0.606 0.000 1.813 192 P CA 0.263 63.157 63.100 -0.343 0.000 1.013 192 P CB -0.371 31.128 31.700 -0.336 0.000 1.961 193 F N -0.227 119.695 119.950 -0.047 0.000 2.629 193 F HA 0.394 4.921 4.527 0.000 0.000 0.316 193 F C 0.949 176.719 175.800 -0.050 0.000 1.081 193 F CA -1.379 56.591 58.000 -0.050 0.000 0.954 193 F CB 1.726 40.689 39.000 -0.062 0.000 1.337 193 F HN -0.286 nan 8.300 nan 0.000 0.474 194 K N 1.337 121.835 120.400 0.163 0.000 2.518 194 K HA -0.023 4.296 4.320 -0.000 0.000 0.276 194 K C 0.886 177.520 176.600 0.057 0.000 0.974 194 K CA -0.070 56.262 56.287 0.075 0.000 0.986 194 K CB 0.458 32.990 32.500 0.054 0.000 0.901 194 K HN 0.545 nan 8.250 nan 0.000 0.497 195 L N 3.956 125.193 121.223 0.023 0.000 2.081 195 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 195 L C 2.440 179.305 176.870 -0.008 0.000 1.080 195 L CA 2.678 57.518 54.840 -0.001 0.000 0.754 195 L CB -0.865 41.188 42.059 -0.009 0.000 0.893 195 L HN 0.867 nan 8.230 nan 0.000 0.433 196 E N -1.189 119.012 120.200 0.001 0.000 2.072 196 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 196 E C 2.030 178.619 176.600 -0.019 0.000 0.985 196 E CA 1.709 58.107 56.400 -0.004 0.000 0.801 196 E CB -1.674 28.030 29.700 0.008 0.000 0.750 196 E HN 0.677 nan 8.360 nan 0.000 0.452 197 T N 0.937 115.477 114.554 -0.024 0.000 2.635 197 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 197 T C 2.220 176.860 174.700 -0.100 0.000 1.040 197 T CA 1.636 63.692 62.100 -0.074 0.000 1.156 197 T CB -0.291 68.526 68.868 -0.086 0.000 0.863 197 T HN 0.586 nan 8.240 nan 0.000 0.430 198 Q N 0.297 120.054 119.800 -0.072 0.000 2.084 198 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 198 Q C 2.553 178.511 176.000 -0.070 0.000 0.978 198 Q CA 0.948 56.698 55.803 -0.089 0.000 0.844 198 Q CB -0.091 28.603 28.738 -0.074 0.000 0.898 198 Q HN 0.466 nan 8.270 nan 0.000 0.426 199 E N 1.011 121.181 120.200 -0.050 0.000 2.110 199 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 199 E C 1.743 178.338 176.600 -0.008 0.000 0.988 199 E CA 0.959 57.341 56.400 -0.030 0.000 0.804 199 E CB 0.004 29.692 29.700 -0.021 0.000 0.745 199 E HN 0.458 nan 8.360 nan 0.000 0.458 200 E N 0.286 120.475 120.200 -0.018 0.000 2.072 200 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 200 E C 2.207 178.806 176.600 -0.002 0.000 0.985 200 E CA 0.993 57.389 56.400 -0.007 0.000 0.801 200 E CB 0.127 29.814 29.700 -0.021 0.000 0.750 200 E HN 0.022 nan 8.360 nan 0.000 0.452 201 V N 1.518 121.415 119.914 -0.028 0.000 2.379 201 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 201 V C 2.086 178.208 176.094 0.048 0.000 1.044 201 V CA 1.568 63.856 62.300 -0.019 0.000 1.036 201 V CB -0.361 31.413 31.823 -0.081 0.000 0.664 201 V HN 0.181 nan 8.190 nan 0.000 0.453 202 K N 0.118 120.561 120.400 0.072 0.000 2.063 202 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 202 K C 2.237 178.954 176.600 0.194 0.000 1.048 202 K CA 1.410 57.794 56.287 0.160 0.000 0.928 202 K CB -0.254 32.306 32.500 0.100 0.000 0.713 202 K HN 0.393 nan 8.250 nan 0.000 0.442 203 K N 0.506 120.988 120.400 0.138 0.000 2.152 203 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 203 K C 1.976 178.653 176.600 0.128 0.000 1.048 203 K CA 1.354 57.736 56.287 0.158 0.000 0.933 203 K CB -0.099 32.454 32.500 0.089 0.000 0.721 203 K HN 0.208 nan 8.250 nan 0.000 0.447 204 M N 0.328 119.982 119.600 0.089 0.000 2.549 204 M HA -0.081 4.399 4.480 -0.000 0.000 0.260 204 M C 1.306 177.632 176.300 0.044 0.000 1.076 204 M CA 1.048 56.381 55.300 0.054 0.000 1.090 204 M CB 0.086 32.709 32.600 0.037 0.000 1.418 204 M HN 0.068 nan 8.290 nan 0.000 0.486 205 L N -0.161 121.114 121.223 0.088 0.000 2.728 205 L HA 0.235 4.575 4.340 -0.000 0.000 0.238 205 L C 0.137 176.954 176.870 -0.088 0.000 1.143 205 L CA -0.530 54.330 54.840 0.033 0.000 0.937 205 L CB 0.330 42.419 42.059 0.050 0.000 1.225 205 L HN 0.176 nan 8.230 nan 0.000 0.507 206 L N 1.948 123.066 121.223 -0.175 0.000 2.433 206 L HA 0.096 4.436 4.340 -0.000 0.000 0.275 206 L C 0.792 177.477 176.870 -0.308 0.000 1.128 206 L CA 0.709 55.221 54.840 -0.547 0.000 0.875 206 L CB 0.464 42.221 42.059 -0.502 0.000 1.171 206 L HN 0.219 nan 8.230 nan 0.000 0.463 207 I N 0.894 121.283 120.570 -0.302 0.000 4.323 207 I HA 0.437 4.607 4.170 -0.000 0.000 0.328 207 I C 0.375 176.403 176.117 -0.149 0.000 1.310 207 I CA -0.290 60.920 61.300 -0.150 0.000 1.186 207 I CB 0.051 38.021 38.000 -0.050 0.000 1.130 207 I HN 0.502 nan 8.210 nan 0.000 0.411 208 K N 1.472 121.734 120.400 -0.230 0.000 2.562 208 K HA 0.453 4.773 4.320 -0.000 0.000 0.267 208 K C -1.550 174.900 176.600 -0.249 0.000 0.938 208 K CA -0.469 55.678 56.287 -0.234 0.000 0.840 208 K CB 2.487 34.800 32.500 -0.313 0.000 1.390 208 K HN 0.113 nan 8.250 nan 0.000 0.428 209 E N 1.949 122.025 120.200 -0.206 0.000 2.224 209 E HA 0.437 4.786 4.350 -0.000 0.000 0.265 209 E C -1.389 175.115 176.600 -0.160 0.000 0.878 209 E CA -1.034 55.266 56.400 -0.166 0.000 0.759 209 E CB 2.577 32.203 29.700 -0.124 0.000 1.164 209 E HN 0.141 nan 8.360 nan 0.000 0.414 210 V N 2.709 122.536 119.914 -0.145 0.000 2.524 210 V HA 0.152 4.272 4.120 -0.000 0.000 0.297 210 V C -0.375 175.667 176.094 -0.086 0.000 1.035 210 V CA -1.224 60.994 62.300 -0.137 0.000 0.867 210 V CB 1.263 32.973 31.823 -0.188 0.000 1.004 210 V HN 0.832 nan 8.190 nan 0.000 0.426 211 N N 3.948 122.608 118.700 -0.067 0.000 2.696 211 N HA -0.229 4.511 4.740 -0.000 0.000 0.271 211 N C 1.227 176.721 175.510 -0.027 0.000 0.997 211 N CA 0.821 53.846 53.050 -0.041 0.000 0.801 211 N CB -0.634 37.832 38.487 -0.035 0.000 0.913 211 N HN 1.491 nan 8.380 nan 0.000 0.557 212 G N -1.687 107.098 108.800 -0.025 0.000 2.234 212 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.260 212 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.260 212 G C 0.207 175.108 174.900 0.003 0.000 0.987 212 G CA 0.443 45.538 45.100 -0.007 0.000 0.625 212 G HN 0.552 nan 8.290 nan 0.000 0.532 213 S N 0.452 116.145 115.700 -0.010 0.000 2.585 213 S HA 0.625 5.095 4.470 -0.000 0.000 0.277 213 S C 0.071 174.657 174.600 -0.022 0.000 1.241 213 S CA -0.369 57.834 58.200 0.005 0.000 1.041 213 S CB 1.513 64.711 63.200 -0.003 0.000 0.987 213 S HN 0.404 nan 8.310 nan 0.000 0.512 214 K N 2.118 122.529 120.400 0.018 0.000 2.323 214 K HA 0.493 4.813 4.320 -0.000 0.000 0.259 214 K C -1.083 175.465 176.600 -0.088 0.000 0.947 214 K CA -0.299 55.950 56.287 -0.063 0.000 0.819 214 K CB 1.469 33.980 32.500 0.018 0.000 1.109 214 K HN 0.486 nan 8.250 nan 0.000 0.429 215 I N 3.666 124.095 120.570 -0.235 0.000 2.321 215 I HA 0.229 4.399 4.170 -0.000 0.000 0.291 215 I C -0.868 174.994 176.117 -0.424 0.000 0.998 215 I CA -0.755 60.442 61.300 -0.171 0.000 1.227 215 I CB 0.470 38.430 38.000 -0.067 0.000 1.368 215 I HN 0.431 nan 8.210 nan 0.000 0.466 216 Y N 5.430 125.438 120.300 -0.487 0.000 2.331 216 Y HA 0.751 5.301 4.550 0.000 0.000 0.338 216 Y C 0.291 175.807 175.900 -0.639 0.000 0.976 216 Y CA -0.526 57.129 58.100 -0.742 0.000 1.137 216 Y CB 1.755 39.253 38.460 -1.603 0.000 1.172 216 Y HN 0.632 nan 8.280 nan 0.000 0.478 217 A N 2.988 125.683 122.820 -0.208 0.000 2.612 217 A HA 0.769 5.089 4.320 -0.000 0.000 0.293 217 A C -1.789 175.780 177.584 -0.025 0.000 1.075 217 A CA -1.025 50.961 52.037 -0.086 0.000 0.680 217 A CB 1.829 20.916 19.000 0.145 0.000 1.279 217 A HN 0.479 nan 8.150 nan 0.000 0.411 218 K N 0.791 121.196 120.400 0.009 0.000 2.323 218 K HA 0.634 4.954 4.320 -0.000 0.000 0.259 218 K C 0.070 176.713 176.600 0.071 0.000 0.947 218 K CA 0.185 56.482 56.287 0.017 0.000 0.819 218 K CB 1.423 33.908 32.500 -0.024 0.000 1.109 218 K HN 1.005 nan 8.250 nan 0.000 0.429 219 S N 1.681 117.435 115.700 0.090 0.000 2.632 219 S HA 0.828 5.297 4.470 -0.000 0.000 0.267 219 S C 0.214 174.929 174.600 0.192 0.000 1.276 219 S CA -0.352 57.936 58.200 0.147 0.000 0.998 219 S CB 1.382 64.658 63.200 0.128 0.000 0.953 219 S HN 0.728 nan 8.310 nan 0.000 0.547 220 G N -0.209 108.767 108.800 0.294 0.000 2.746 220 G HA2 0.513 4.473 3.960 -0.000 0.000 0.297 220 G HA3 0.513 4.473 3.960 -0.000 0.000 0.297 220 G C -2.193 172.982 174.900 0.460 0.000 1.426 220 G CA -0.595 44.741 45.100 0.393 0.000 0.989 220 G HN 0.727 nan 8.290 nan 0.000 0.520 221 W N 2.509 123.946 121.300 0.229 0.000 2.680 221 W HA 0.538 5.198 4.660 0.000 0.000 0.305 221 W C -0.196 176.427 176.519 0.175 0.000 1.033 221 W CA -1.701 55.743 57.345 0.164 0.000 1.242 221 W CB 1.295 30.823 29.460 0.113 0.000 1.138 221 W HN 0.886 nan 8.180 nan 0.000 0.358 222 G N 4.839 113.959 108.800 0.533 0.000 2.448 222 G HA2 0.380 4.340 3.960 -0.000 0.000 0.309 222 G HA3 0.380 4.340 3.960 -0.000 0.000 0.309 222 G C 0.373 175.447 174.900 0.290 0.000 1.027 222 G CA -0.364 44.944 45.100 0.346 0.000 1.104 222 G HN 0.466 nan 8.290 nan 0.000 0.428 223 M N 2.581 122.272 119.600 0.152 0.000 2.441 223 M HA 0.163 4.643 4.480 -0.000 0.000 0.244 223 M C 2.043 178.376 176.300 0.056 0.000 1.122 223 M CA 0.269 55.613 55.300 0.073 0.000 1.041 223 M CB 1.026 33.575 32.600 -0.086 0.000 1.438 223 M HN 0.525 nan 8.290 nan 0.000 0.484 224 G N 1.322 110.156 108.800 0.057 0.000 3.233 224 G HA2 0.337 4.297 3.960 -0.000 0.000 0.227 224 G HA3 0.337 4.297 3.960 -0.000 0.000 0.227 224 G C 0.304 175.233 174.900 0.047 0.000 1.175 224 G CA -0.044 45.074 45.100 0.030 0.000 0.781 224 G HN 0.308 nan 8.290 nan 0.000 0.542 225 V N -3.431 116.531 119.914 0.081 0.000 3.001 225 V HA 0.857 4.977 4.120 -0.000 0.000 0.314 225 V C -0.618 175.530 176.094 0.090 0.000 1.099 225 V CA -0.867 61.486 62.300 0.087 0.000 0.989 225 V CB 1.798 33.693 31.823 0.120 0.000 1.040 225 V HN -0.103 nan 8.190 nan 0.000 0.434 226 T N 3.550 118.150 114.554 0.077 0.000 2.812 226 T HA 0.671 5.021 4.350 -0.000 0.000 0.282 226 T C -2.097 172.648 174.700 0.074 0.000 0.990 226 T CA -0.513 61.631 62.100 0.073 0.000 0.960 226 T CB 1.379 70.279 68.868 0.054 0.000 0.948 226 T HN 0.990 nan 8.240 nan 0.000 0.438 227 P HA 0.290 nan 4.420 nan 0.000 0.275 227 P C -0.582 176.780 177.300 0.104 0.000 1.266 227 P CA -0.686 62.463 63.100 0.081 0.000 0.793 227 P CB 0.819 32.558 31.700 0.065 0.000 1.074 228 Q N -0.651 119.218 119.800 0.114 0.000 2.306 228 Q HA 0.447 4.787 4.340 -0.000 0.000 0.241 228 Q C -0.535 175.513 176.000 0.080 0.000 0.948 228 Q CA -0.655 55.245 55.803 0.162 0.000 0.886 228 Q CB 1.539 30.439 28.738 0.270 0.000 1.227 228 Q HN 0.250 nan 8.270 nan 0.000 0.457 229 V N 0.672 120.638 119.914 0.086 0.000 2.628 229 V HA 0.803 4.923 4.120 -0.000 0.000 0.306 229 V C -0.556 175.452 176.094 -0.143 0.000 1.045 229 V CA -0.314 61.906 62.300 -0.134 0.000 0.905 229 V CB 1.773 33.483 31.823 -0.187 0.000 0.997 229 V HN 0.815 nan 8.190 nan 0.000 0.436 230 G N 4.665 113.257 108.800 -0.348 0.000 2.452 230 G HA2 0.644 4.604 3.960 -0.000 0.000 0.324 230 G HA3 0.644 4.604 3.960 -0.000 0.000 0.324 230 G C -1.848 172.885 174.900 -0.278 0.000 1.214 230 G CA -0.570 44.359 45.100 -0.286 0.000 0.947 230 G HN 0.728 nan 8.290 nan 0.000 0.478 231 W N 0.799 122.087 121.300 -0.021 0.000 2.936 231 W HA 0.619 5.278 4.660 -0.001 0.000 0.338 231 W C -0.994 175.553 176.519 0.047 0.000 1.121 231 W CA -0.882 56.480 57.345 0.029 0.000 1.209 231 W CB 2.797 32.301 29.460 0.073 0.000 1.420 231 W HN 0.448 nan 8.180 nan 0.000 0.516 232 L N 3.063 124.520 121.223 0.391 0.000 2.491 232 L HA 0.631 4.971 4.340 -0.000 0.000 0.267 232 L C -0.811 176.289 176.870 0.383 0.000 0.971 232 L CA 0.008 55.042 54.840 0.325 0.000 0.857 232 L CB 1.699 43.904 42.059 0.243 0.000 1.226 232 L HN 0.289 nan 8.230 nan 0.000 0.408 233 T N 3.735 118.411 114.554 0.204 0.000 2.812 233 T HA 0.914 5.264 4.350 -0.000 0.000 0.282 233 T C 0.032 174.621 174.700 -0.185 0.000 0.990 233 T CA -0.044 62.071 62.100 0.025 0.000 0.960 233 T CB 1.592 70.490 68.868 0.051 0.000 0.948 233 T HN 0.886 nan 8.240 nan 0.000 0.438 234 G N 1.879 110.272 108.800 -0.678 0.000 2.562 234 G HA2 0.649 4.609 3.960 -0.000 0.000 0.190 234 G HA3 0.649 4.609 3.960 -0.000 0.000 0.190 234 G C -2.297 172.300 174.900 -0.505 0.000 1.196 234 G CA -0.650 44.145 45.100 -0.508 0.000 0.986 234 G HN 0.821 nan 8.290 nan 0.000 0.512 235 W N -0.943 120.150 121.300 -0.345 0.000 3.146 235 W HA 0.691 5.351 4.660 0.000 0.000 0.319 235 W C -1.081 175.637 176.519 0.332 0.000 1.258 235 W CA -1.222 56.114 57.345 -0.014 0.000 1.189 235 W CB 1.260 30.693 29.460 -0.044 0.000 1.412 235 W HN 0.893 nan 8.180 nan 0.000 0.567 236 V N 1.378 121.607 119.914 0.524 0.000 2.394 236 V HA 0.477 4.597 4.120 -0.000 0.000 0.282 236 V C -0.397 175.930 176.094 0.388 0.000 1.031 236 V CA -0.431 62.081 62.300 0.352 0.000 0.881 236 V CB 1.366 33.338 31.823 0.249 0.000 0.982 236 V HN 0.771 nan 8.190 nan 0.000 0.451 237 E N 4.990 125.404 120.200 0.357 0.000 2.081 237 E HA 0.347 4.697 4.350 -0.000 0.000 0.281 237 E C -0.266 176.447 176.600 0.189 0.000 0.986 237 E CA -0.462 56.124 56.400 0.311 0.000 0.796 237 E CB 0.971 30.887 29.700 0.360 0.000 1.085 237 E HN 0.883 nan 8.360 nan 0.000 0.398 238 Q N 2.239 122.127 119.800 0.147 0.000 2.312 238 Q HA 0.277 4.617 4.340 -0.000 0.000 0.236 238 Q C 1.151 177.199 176.000 0.081 0.000 0.965 238 Q CA 0.125 55.987 55.803 0.098 0.000 0.894 238 Q CB 1.383 30.174 28.738 0.087 0.000 1.225 238 Q HN 0.797 nan 8.270 nan 0.000 0.478 239 A N 2.304 125.158 122.820 0.058 0.000 1.940 239 A HA -0.321 3.999 4.320 -0.000 0.000 0.221 239 A C 1.370 178.982 177.584 0.046 0.000 1.190 239 A CA 2.504 54.568 52.037 0.046 0.000 0.647 239 A CB -1.017 18.002 19.000 0.032 0.000 0.821 239 A HN 0.952 nan 8.150 nan 0.000 0.457 240 N N -1.635 117.093 118.700 0.047 0.000 2.515 240 N HA 0.327 5.067 4.740 -0.000 0.000 0.191 240 N C 1.004 176.542 175.510 0.047 0.000 1.182 240 N CA 1.238 54.313 53.050 0.043 0.000 0.879 240 N CB 0.008 38.520 38.487 0.041 0.000 0.984 240 N HN 0.830 nan 8.380 nan 0.000 0.453 241 G N -0.379 108.455 108.800 0.057 0.000 2.217 241 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.246 241 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.246 241 G C 0.048 174.987 174.900 0.065 0.000 0.990 241 G CA 0.119 45.253 45.100 0.056 0.000 0.627 241 G HN 0.525 nan 8.290 nan 0.000 0.522 242 K N 0.954 121.400 120.400 0.077 0.000 2.401 242 K HA 0.452 4.772 4.320 -0.000 0.000 0.278 242 K C 0.006 176.678 176.600 0.119 0.000 1.018 242 K CA 0.278 56.622 56.287 0.096 0.000 0.981 242 K CB 0.220 32.775 32.500 0.093 0.000 0.933 242 K HN 0.163 nan 8.250 nan 0.000 0.477 243 K N 3.909 124.379 120.400 0.117 0.000 2.307 243 K HA 0.366 4.686 4.320 -0.000 0.000 0.263 243 K C -0.878 175.836 176.600 0.189 0.000 0.973 243 K CA -0.201 56.159 56.287 0.122 0.000 0.846 243 K CB 1.210 33.593 32.500 -0.194 0.000 1.100 243 K HN 0.403 nan 8.250 nan 0.000 0.438 244 I N 5.995 126.729 120.570 0.273 0.000 2.428 244 I HA 0.266 4.436 4.170 -0.000 0.000 0.279 244 I C -2.182 174.168 176.117 0.387 0.000 1.040 244 I CA -2.246 59.224 61.300 0.284 0.000 1.171 244 I CB 1.218 39.365 38.000 0.244 0.000 1.312 244 I HN 0.382 nan 8.210 nan 0.000 0.470 245 P HA 0.344 nan 4.420 nan 0.000 0.277 245 P C -1.014 176.479 177.300 0.323 0.000 1.240 245 P CA -0.107 63.157 63.100 0.272 0.000 0.798 245 P CB 0.726 32.523 31.700 0.162 0.000 0.979 246 F N -2.333 117.771 119.950 0.257 0.000 2.654 246 F HA 0.728 5.255 4.527 -0.000 0.000 0.308 246 F C -1.142 174.803 175.800 0.242 0.000 1.108 246 F CA -1.165 56.971 58.000 0.227 0.000 0.957 246 F CB 1.302 40.423 39.000 0.202 0.000 1.309 246 F HN 0.244 nan 8.300 nan 0.000 0.446 247 S N 2.891 118.854 115.700 0.438 0.000 2.736 247 S HA 0.632 5.101 4.470 -0.000 0.000 0.285 247 S C -1.630 173.250 174.600 0.465 0.000 1.163 247 S CA -0.592 57.862 58.200 0.424 0.000 1.025 247 S CB 1.069 64.487 63.200 0.363 0.000 1.030 247 S HN 1.007 nan 8.310 nan 0.000 0.486 248 L N 5.299 126.807 121.223 0.477 0.000 2.307 248 L HA 0.688 5.028 4.340 -0.000 0.000 0.282 248 L C -0.412 176.593 176.870 0.225 0.000 1.051 248 L CA -0.254 54.791 54.840 0.342 0.000 0.804 248 L CB 0.995 43.212 42.059 0.262 0.000 1.197 248 L HN 0.735 nan 8.230 nan 0.000 0.431 249 N N 5.117 123.831 118.700 0.023 0.000 2.397 249 N HA 0.562 5.302 4.740 -0.000 0.000 0.291 249 N C -1.811 173.517 175.510 -0.303 0.000 1.065 249 N CA -0.391 52.411 53.050 -0.412 0.000 0.884 249 N CB 1.902 39.956 38.487 -0.720 0.000 1.551 249 N HN 0.605 nan 8.380 nan 0.000 0.487 250 L N -0.009 120.986 121.223 -0.380 0.000 2.600 250 L HA 0.652 4.992 4.340 -0.000 0.000 0.257 250 L C -0.327 176.368 176.870 -0.293 0.000 1.048 250 L CA -0.927 53.782 54.840 -0.219 0.000 0.869 250 L CB 0.881 42.936 42.059 -0.007 0.000 1.482 250 L HN 0.487 nan 8.230 nan 0.000 0.408 251 E N 1.500 121.592 120.200 -0.180 0.000 2.152 251 E HA 0.401 4.751 4.350 -0.000 0.000 0.285 251 E C -0.990 175.529 176.600 -0.135 0.000 1.043 251 E CA -0.651 55.664 56.400 -0.142 0.000 0.839 251 E CB 0.718 30.376 29.700 -0.070 0.000 1.069 251 E HN 0.541 nan 8.360 nan 0.000 0.399 252 M N 4.664 124.173 119.600 -0.152 0.000 2.216 252 M HA 0.229 4.709 4.480 -0.000 0.000 0.356 252 M C -0.156 176.150 176.300 0.010 0.000 1.205 252 M CA -0.322 54.879 55.300 -0.165 0.000 1.122 252 M CB 0.997 33.388 32.600 -0.349 0.000 1.571 252 M HN 0.415 nan 8.290 nan 0.000 0.464 253 K N 1.760 122.176 120.400 0.027 0.000 2.318 253 K HA 0.443 4.763 4.320 -0.000 0.000 0.249 253 K C -0.395 176.296 176.600 0.152 0.000 0.942 253 K CA -0.749 55.593 56.287 0.091 0.000 0.808 253 K CB 1.635 34.165 32.500 0.050 0.000 1.189 253 K HN 0.487 nan 8.250 nan 0.000 0.428 254 E N 0.642 120.944 120.200 0.170 0.000 3.056 254 E HA -0.153 4.197 4.350 -0.000 0.000 0.264 254 E C 0.813 177.485 176.600 0.120 0.000 0.899 254 E CA 2.498 58.990 56.400 0.155 0.000 0.966 254 E CB 0.029 29.785 29.700 0.094 0.000 0.913 254 E HN 0.962 nan 8.360 nan 0.000 0.522 255 G N 3.287 112.168 108.800 0.136 0.000 2.493 255 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.206 255 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.206 255 G C 0.478 175.439 174.900 0.102 0.000 1.109 255 G CA 0.032 45.189 45.100 0.095 0.000 0.689 255 G HN 0.473 nan 8.290 nan 0.000 0.516 256 M N 2.024 121.680 119.600 0.094 0.000 2.250 256 M HA 0.364 4.844 4.480 -0.000 0.000 0.337 256 M C 1.033 177.366 176.300 0.054 0.000 1.161 256 M CA 0.518 55.827 55.300 0.015 0.000 1.088 256 M CB 0.959 33.502 32.600 -0.095 0.000 1.639 256 M HN 0.418 nan 8.290 nan 0.000 0.447 257 S N 1.600 117.294 115.700 -0.010 0.000 2.545 257 S HA 0.312 4.782 4.470 -0.000 0.000 0.275 257 S C 1.276 175.801 174.600 -0.126 0.000 1.299 257 S CA -0.261 57.945 58.200 0.009 0.000 1.048 257 S CB 1.207 64.401 63.200 -0.010 0.000 0.938 257 S HN 0.824 nan 8.310 nan 0.000 0.496 258 G N 2.552 111.322 108.800 -0.049 0.000 2.448 258 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.219 258 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.219 258 G C 1.524 176.326 174.900 -0.162 0.000 1.127 258 G CA 0.915 45.898 45.100 -0.195 0.000 0.766 258 G HN 1.004 nan 8.290 nan 0.000 0.552 259 S N 0.153 115.791 115.700 -0.102 0.000 2.515 259 S HA 0.010 4.480 4.470 -0.000 0.000 0.231 259 S C 2.133 176.618 174.600 -0.192 0.000 0.987 259 S CA 0.607 58.735 58.200 -0.121 0.000 0.936 259 S CB -0.098 63.058 63.200 -0.074 0.000 0.766 259 S HN 0.126 nan 8.310 nan 0.000 0.528 260 I N 2.575 123.018 120.570 -0.211 0.000 2.335 260 I HA -0.113 4.057 4.170 -0.000 0.000 0.251 260 I C 2.450 178.381 176.117 -0.310 0.000 1.129 260 I CA 0.924 62.075 61.300 -0.250 0.000 1.402 260 I CB -0.411 37.450 38.000 -0.232 0.000 1.069 260 I HN 0.228 nan 8.210 nan 0.000 0.424 261 R N 0.067 120.390 120.500 -0.295 0.000 2.073 261 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 261 R C 2.007 178.103 176.300 -0.341 0.000 1.134 261 R CA 2.019 57.955 56.100 -0.274 0.000 0.952 261 R CB -0.620 29.565 30.300 -0.191 0.000 0.850 261 R HN 0.420 nan 8.270 nan 0.000 0.433 262 N N 0.475 118.939 118.700 -0.393 0.000 2.120 262 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 262 N C 1.492 176.405 175.510 -0.995 0.000 1.024 262 N CA 1.388 53.995 53.050 -0.740 0.000 0.852 262 N CB -0.052 38.105 38.487 -0.551 0.000 1.003 262 N HN 0.298 nan 8.380 nan 0.000 0.424 263 E N 0.268 120.126 120.200 -0.570 0.000 2.072 263 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 263 E C 1.791 178.116 176.600 -0.459 0.000 0.985 263 E CA 0.752 56.894 56.400 -0.431 0.000 0.801 263 E CB -0.081 29.453 29.700 -0.277 0.000 0.750 263 E HN 0.364 nan 8.360 nan 0.000 0.452 264 I N 0.752 121.040 120.570 -0.470 0.000 2.315 264 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 264 I C 2.271 178.136 176.117 -0.421 0.000 1.117 264 I CA 1.014 62.018 61.300 -0.493 0.000 1.404 264 I CB -0.227 37.373 38.000 -0.667 0.000 1.071 264 I HN 0.108 nan 8.210 nan 0.000 0.419 265 T N -0.030 114.256 114.554 -0.447 0.000 2.737 265 T HA -0.174 4.176 4.350 -0.000 0.000 0.265 265 T C 1.756 176.288 174.700 -0.281 0.000 1.038 265 T CA 1.518 63.391 62.100 -0.378 0.000 1.144 265 T CB -0.410 68.200 68.868 -0.431 0.000 0.866 265 T HN 0.352 nan 8.240 nan 0.000 0.434 266 Y N 1.320 121.448 120.300 -0.287 0.000 2.200 266 Y HA -0.043 4.507 4.550 -0.000 0.000 0.290 266 Y C 2.723 178.465 175.900 -0.264 0.000 1.137 266 Y CA 0.406 58.352 58.100 -0.257 0.000 1.163 266 Y CB -0.157 38.177 38.460 -0.210 0.000 0.988 266 Y HN 0.081 nan 8.280 nan 0.000 0.518 267 K N 0.219 120.488 120.400 -0.219 0.000 2.063 267 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 267 K C 2.223 178.675 176.600 -0.246 0.000 1.048 267 K CA 1.704 57.731 56.287 -0.433 0.000 0.928 267 K CB -0.261 31.632 32.500 -1.011 0.000 0.713 267 K HN 0.181 nan 8.250 nan 0.000 0.442 268 S N 1.450 117.079 115.700 -0.118 0.000 2.355 268 S HA -0.056 4.414 4.470 -0.000 0.000 0.222 268 S C 2.010 176.579 174.600 -0.052 0.000 1.031 268 S CA 0.953 59.191 58.200 0.063 0.000 0.993 268 S CB -0.195 63.042 63.200 0.063 0.000 0.859 268 S HN 0.180 nan 8.310 nan 0.000 0.453 269 L N 1.265 122.428 121.223 -0.101 0.000 2.083 269 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 269 L C 2.703 179.534 176.870 -0.065 0.000 1.083 269 L CA 1.341 56.120 54.840 -0.101 0.000 0.752 269 L CB -0.478 41.501 42.059 -0.133 0.000 0.899 269 L HN 0.375 nan 8.230 nan 0.000 0.433 270 E N 0.496 120.665 120.200 -0.052 0.000 2.047 270 E HA -0.260 4.090 4.350 -0.000 0.000 0.191 270 E C 2.071 178.674 176.600 0.005 0.000 0.987 270 E CA 1.049 57.431 56.400 -0.030 0.000 0.799 270 E CB -0.072 29.604 29.700 -0.040 0.000 0.752 270 E HN 0.399 nan 8.360 nan 0.000 0.449 271 N N 0.710 119.433 118.700 0.038 0.000 2.149 271 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 271 N C 1.672 177.197 175.510 0.025 0.000 1.019 271 N CA 0.939 54.053 53.050 0.107 0.000 0.857 271 N CB -0.073 38.548 38.487 0.224 0.000 0.997 271 N HN 0.245 nan 8.380 nan 0.000 0.426 272 L N 0.075 121.218 121.223 -0.134 0.000 2.612 272 L HA 0.162 4.502 4.340 -0.000 0.000 0.230 272 L C 1.273 178.064 176.870 -0.132 0.000 1.140 272 L CA 0.329 54.981 54.840 -0.312 0.000 0.896 272 L CB -0.254 41.609 42.059 -0.326 0.000 1.065 272 L HN 0.228 nan 8.230 nan 0.000 0.447 273 G N 0.473 109.253 108.800 -0.033 0.000 2.203 273 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.263 273 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.263 273 G C 0.801 175.703 174.900 0.003 0.000 1.012 273 G CA 0.679 45.783 45.100 0.008 0.000 0.749 273 G HN 0.454 nan 8.290 nan 0.000 0.512 274 I N -0.085 120.478 120.570 -0.011 0.000 2.584 274 I HA 0.186 4.356 4.170 -0.000 0.000 0.255 274 I C 1.782 177.909 176.117 0.016 0.000 1.145 274 I CA 1.263 62.572 61.300 0.016 0.000 1.462 274 I CB -0.127 37.888 38.000 0.025 0.000 1.102 274 I HN 0.568 nan 8.210 nan 0.000 0.433 275 I N 0.000 120.564 120.570 -0.010 0.000 2.984 275 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 275 I CA 0.000 61.285 61.300 -0.024 0.000 1.566 275 I CB 0.000 37.963 38.000 -0.062 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494